# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

data_Compound1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H17 Cu2 I2 N6 O2'
_chemical_formula_weight         778.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2450(10)
_cell_length_b                   29.405(4)
_cell_length_c                   10.8415(15)
_cell_angle_alpha                90.000
_cell_angle_beta                 108.285(6)
_cell_angle_gamma                90.000
_cell_volume                     2495.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      34.01

_exptl_crystal_description       rhomb
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484
_exptl_absorpt_coefficient_mu    4.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4552
_exptl_absorpt_correction_T_max  0.6621
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43588
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4606
_reflns_number_gt                4461
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+56.4427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4606
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1473
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_restrained_S_all      1.206
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0582(11) -0.3177(3) -0.0471(8) 0.0150(17) Uani 1 1 d . . .
H1 H 1.1057 -0.2934 -0.0788 0.018 Uiso 1 1 calc R . .
C2 C 1.0741(11) -0.3607(3) -0.0919(9) 0.0179(18) Uani 1 1 d . . .
H2 H 1.1324 -0.3654 -0.1516 0.022 Uiso 1 1 calc R . .
C3 C 1.0019(12) -0.3968(3) -0.0467(9) 0.0202(19) Uani 1 1 d . . .
H3 H 1.0148 -0.4264 -0.0726 0.024 Uiso 1 1 calc R . .
C4 C 0.9095(11) -0.3883(3) 0.0385(8) 0.0142(17) Uani 1 1 d . . .
H4 H 0.8551 -0.4119 0.0669 0.017 Uiso 1 1 calc R . .
C5 C 0.8994(10) -0.3440(3) 0.0808(8) 0.0121(16) Uani 1 1 d . . .
C6 C 0.7951(10) -0.3303(3) 0.1640(8) 0.0106(16) Uani 1 1 d . . .
C7 C 0.7923(11) 0.1363(3) 0.2772(8) 0.0126(16) Uani 1 1 d . . .
C8 C 0.9630(11) 0.1420(3) 0.2792(8) 0.0135(17) Uani 1 1 d . . .
H8 H 1.0257 0.1674 0.3176 0.016 Uiso 1 1 calc R . .
C9 C 1.0344(11) 0.1085(3) 0.2221(9) 0.0172(18) Uani 1 1 d . . .
H9 H 1.1464 0.1116 0.2216 0.021 Uiso 1 1 calc R . .
C10 C 0.9424(11) 0.0714(3) 0.1672(9) 0.0171(18) Uani 1 1 d . . .
H10 H 0.9945 0.0490 0.1324 0.020 Uiso 1 1 calc R . .
C11 C 0.7056(11) 0.0979(3) 0.2157(8) 0.0143(17) Uani 1 1 d . . .
H11 H 0.5922 0.0943 0.2124 0.017 Uiso 1 1 calc R . .
C12 C 1.2805(12) -0.2150(3) 0.0661(9) 0.0162(18) Uani 1 1 d . . .
H12 H 1.3012 -0.2449 0.0473 0.019 Uiso 1 1 calc R . .
C13 C 1.3913(11) -0.1816(3) 0.0520(9) 0.0192(19) Uani 1 1 d . . .
H13 H 1.4805 -0.1888 0.0201 0.023 Uiso 1 1 calc R . .
C14 C 1.3680(12) -0.1375(3) 0.0858(9) 0.0197(19) Uani 1 1 d . . .
H14 H 1.4424 -0.1146 0.0786 0.024 Uiso 1 1 calc R . .
C15 C 1.2300(11) -0.1277(3) 0.1313(9) 0.0168(18) Uani 1 1 d . . .
H15 H 1.2106 -0.0982 0.1542 0.020 Uiso 1 1 calc R . .
C16 C 1.1239(11) -0.1629(3) 0.1412(8) 0.0123(16) Uani 1 1 d . . .
C17 C 0.9862(11) -0.1568(3) 0.1976(8) 0.0143(17) Uani 1 1 d . . .
C18 C 0.9430(10) -0.1128(3) 0.2473(8) 0.0124(16) Uani 1 1 d . . .
C19 C 0.9806(11) -0.1061(3) 0.3813(9) 0.0183(18) Uani 1 1 d . . .
H19 H 1.0378 -0.1283 0.4400 0.022 Uiso 1 1 calc R . .
C20 C 0.9305(12) -0.0655(3) 0.4246(9) 0.0213(19) Uani 1 1 d . . .
H20 H 0.9539 -0.0600 0.5130 0.026 Uiso 1 1 calc R . .
C21 C 0.8463(12) -0.0339(3) 0.3349(9) 0.0206(19) Uani 1 1 d . . .
H21 H 0.8159 -0.0066 0.3646 0.025 Uiso 1 1 calc R . .
C22 C 0.8568(11) -0.0790(3) 0.1634(9) 0.0150(17) Uani 1 1 d . . .
H22 H 0.8336 -0.0832 0.0745 0.018 Uiso 1 1 calc R . .
N1 N 0.9775(9) -0.3091(2) 0.0402(7) 0.0139(15) Uani 1 1 d . . .
N2 N 0.7881(9) -0.2869(2) 0.1791(7) 0.0143(15) Uani 1 1 d . . .
N3 N 0.7758(9) 0.0660(2) 0.1612(7) 0.0149(15) Uani 1 1 d . . .
N4 N 1.1449(9) -0.2066(2) 0.1055(7) 0.0143(15) Uani 1 1 d . . .
N5 N 0.9037(9) -0.1936(2) 0.2058(7) 0.0140(15) Uani 1 1 d . . .
N6 N 0.8053(10) -0.0404(2) 0.2061(8) 0.0176(16) Uani 1 1 d . . .
O1 O 0.6945(8) -0.2703(2) 0.2493(6) 0.0174(13) Uani 1 1 d . . .
O2 O 0.7766(8) -0.1908(2) 0.2596(6) 0.0177(13) Uani 1 1 d . . .
H2' H 0.726(14) -0.224(4) 0.261(10) 0.021 Uiso 1 1 d . . .
Cu1 Cu 0.95358(14) -0.24877(3) 0.12073(11) 0.0150(2) Uani 1 1 d . . .
Cu2 Cu 0.64686(14) 0.00724(4) 0.08290(11) 0.0161(3) Uani 1 1 d . . .
I1 I 0.73082(7) -0.212784(19) -0.13037(5) 0.01642(17) Uani 1 1 d . . .
I2 I 0.63368(7) -0.005822(19) -0.15710(6) 0.01779(17) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.340(11) . ?
C1 C2 1.377(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.380(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(12) . ?
C4 H4 0.9300 . ?
C5 N1 1.356(11) . ?
C5 C6 1.484(11) . ?
C6 N2 1.292(11) . ?
C6 C7 1.477(11) 2_645 ?
C7 C11 1.388(12) . ?
C7 C8 1.410(12) . ?
C7 C6 1.477(11) 2_655 ?
C8 C9 1.389(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.355(13) . ?
C9 H9 0.9300 . ?
C10 N3 1.364(12) . ?
C10 H10 0.9300 . ?
C11 N3 1.335(11) . ?
C11 H11 0.9300 . ?
C12 N4 1.339(11) . ?
C12 C13 1.382(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.405(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(12) . ?
C15 H15 0.9300 . ?
C16 N4 1.368(11) . ?
C16 C17 1.459(12) . ?
C17 N5 1.295(11) . ?
C17 C18 1.486(11) . ?
C18 C22 1.384(12) . ?
C18 C19 1.401(13) . ?
C19 C20 1.392(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.367(14) . ?
C20 H20 0.9300 . ?
C21 N6 1.344(12) . ?
C21 H21 0.9300 . ?
C22 N6 1.345(11) . ?
C22 H22 0.9300 . ?
N1 Cu1 2.015(7) . ?
N2 O1 1.334(9) . ?
N2 Cu1 2.015(7) . ?
N3 Cu2 2.065(7) . ?
N4 Cu1 2.053(7) . ?
N5 O2 1.353(9) . ?
N5 Cu1 1.972(7) . ?
N6 Cu2 2.087(8) . ?
O1 H2' 1.39(11) . ?
O2 H2' 1.06(11) . ?
Cu1 I1 2.9609(16) . ?
Cu2 Cu2 2.559(2) 3_655 ?
Cu2 I2 2.5986(17) . ?
Cu2 I2 2.6770(18) 3_655 ?
I2 Cu2 2.6770(18) 3_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.0(8) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.9(8) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 118.9(8) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.3(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 121.1(8) . . ?
N1 C5 C6 114.6(7) . . ?
C4 C5 C6 124.1(7) . . ?
N2 C6 C7 123.8(8) . 2_645 ?
N2 C6 C5 113.8(7) . . ?
C7 C6 C5 122.4(7) 2_645 . ?
C11 C7 C8 117.8(8) . . ?
C11 C7 C6 120.0(8) . 2_655 ?
C8 C7 C6 122.2(7) . 2_655 ?
C9 C8 C7 117.9(8) . . ?
C9 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
C10 C9 C8 120.6(8) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 N3 122.2(8) . . ?
C9 C10 H10 118.9 . . ?
N3 C10 H10 118.9 . . ?
N3 C11 C7 123.7(8) . . ?
N3 C11 H11 118.2 . . ?
C7 C11 H11 118.2 . . ?
N4 C12 C13 123.5(8) . . ?
N4 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C14 C13 C12 119.2(8) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 118.8(8) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 118.5(8) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
N4 C16 C15 122.8(8) . . ?
N4 C16 C17 114.7(7) . . ?
C15 C16 C17 122.4(8) . . ?
N5 C17 C16 114.9(7) . . ?
N5 C17 C18 120.7(8) . . ?
C16 C17 C18 124.4(7) . . ?
C22 C18 C19 118.8(8) . . ?
C22 C18 C17 121.3(8) . . ?
C19 C18 C17 119.9(8) . . ?
C20 C19 C18 118.6(8) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C21 C20 C19 118.8(9) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
N6 C21 C20 123.4(8) . . ?
N6 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
N6 C22 C18 122.2(8) . . ?
N6 C22 H22 118.9 . . ?
C18 C22 H22 118.9 . . ?
C1 N1 C5 118.6(7) . . ?
C1 N1 Cu1 127.5(6) . . ?
C5 N1 Cu1 113.9(6) . . ?
C6 N2 O1 119.3(7) . . ?
C6 N2 Cu1 116.6(6) . . ?
O1 N2 Cu1 123.1(5) . . ?
C11 N3 C10 117.8(7) . . ?
C11 N3 Cu2 122.1(6) . . ?
C10 N3 Cu2 119.9(6) . . ?
C12 N4 C16 117.1(7) . . ?
C12 N4 Cu1 130.8(6) . . ?
C16 N4 Cu1 112.0(6) . . ?
C17 N5 O2 118.2(7) . . ?
C17 N5 Cu1 117.6(6) . . ?
O2 N5 Cu1 123.8(5) . . ?
C21 N6 C22 118.2(8) . . ?
C21 N6 Cu2 118.3(6) . . ?
C22 N6 Cu2 123.3(6) . . ?
N2 O1 H2' 106(4) . . ?
N5 O2 H2' 108(6) . . ?
N5 Cu1 N2 92.8(3) . . ?
N5 Cu1 N1 172.1(3) . . ?
N2 Cu1 N1 79.3(3) . . ?
N5 Cu1 N4 79.6(3) . . ?
N2 Cu1 N4 166.9(3) . . ?
N1 Cu1 N4 108.4(3) . . ?
N5 Cu1 I1 88.6(2) . . ?
N2 Cu1 I1 101.6(2) . . ?
N1 Cu1 I1 91.9(2) . . ?
N4 Cu1 I1 88.9(2) . . ?
N3 Cu2 N6 99.2(3) . . ?
N3 Cu2 Cu2 132.8(2) . 3_655 ?
N6 Cu2 Cu2 127.0(2) . 3_655 ?
N3 Cu2 I2 112.9(2) . . ?
N6 Cu2 I2 111.3(2) . . ?
Cu2 Cu2 I2 62.54(5) 3_655 . ?
N3 Cu2 I2 105.7(2) . 3_655 ?
N6 Cu2 I2 102.9(2) . 3_655 ?
Cu2 Cu2 I2 59.47(6) 3_655 3_655 ?
I2 Cu2 I2 122.00(4) . 3_655 ?
Cu2 I2 Cu2 58.00(4) . 3_655 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.095
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.261
_database_code_depnum_ccdc_archive 'CCDC 974173'
#===END
data_Compound2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 Cu N6 O2'
_chemical_formula_weight         459.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4693(6)
_cell_length_b                   14.3050(10)
_cell_length_c                   15.7364(14)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     1906.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    4078
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      33.23

_exptl_crystal_description       Plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8101
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9112
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.48
_reflns_number_total             1739
_reflns_number_gt                1469
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0275P)²+3.0578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1739
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2744(3) 0.46717(16) 0.37833(14) 0.0166(5) Uani 1 1 d . . .
H1 H 0.2132 0.4203 0.3540 0.020 Uiso 1 1 calc R . .
C2 C 0.4231(3) 0.48426(17) 0.34535(16) 0.0207(5) Uani 1 1 d . . .
H2 H 0.4615 0.4494 0.3000 0.025 Uiso 1 1 calc R . .
C3 C 0.5134(3) 0.55463(18) 0.38150(16) 0.0217(5) Uani 1 1 d . . .
H3 H 0.6137 0.5677 0.3605 0.026 Uiso 1 1 calc R . .
C4 C 0.4534(3) 0.60516(17) 0.44896(15) 0.0187(5) Uani 1 1 d . . .
H4 H 0.5130 0.6525 0.4737 0.022 Uiso 1 1 calc R . .
C5 C 0.3027(3) 0.58475(16) 0.47973(14) 0.0147(5) Uani 1 1 d . . .
C6 C 0.2308(3) 0.63114(15) 0.55295(14) 0.0147(5) Uani 1 1 d . . .
C7 C 0.3056(3) 0.71238(16) 0.59564(15) 0.0156(5) Uani 1 1 d . . .
C8 C 0.3316(3) 0.71345(18) 0.68325(15) 0.0218(5) Uani 1 1 d . . .
H8 H 0.3011 0.6630 0.7167 0.026 Uiso 1 1 calc R . .
C9 C 0.4032(3) 0.79023(18) 0.71963(16) 0.0253(6) Uani 1 1 d . . .
H9 H 0.4246 0.7915 0.7776 0.030 Uiso 1 1 calc R . .
C10 C 0.4425(3) 0.86535(18) 0.66832(16) 0.0227(6) Uani 1 1 d . . .
H10 H 0.4894 0.9173 0.6934 0.027 Uiso 1 1 calc R . .
C11 C 0.3498(3) 0.79123(16) 0.54981(15) 0.0168(5) Uani 1 1 d . . .
H11 H 0.3320 0.7914 0.4915 0.020 Uiso 1 1 calc R . .
N1 N 0.2153(2) 0.51551(13) 0.44388(12) 0.0147(4) Uani 1 1 d . . .
N2 N 0.4163(2) 0.86698(14) 0.58457(13) 0.0182(4) Uani 1 1 d . . .
N3 N 0.0963(2) 0.59633(13) 0.57926(12) 0.0168(4) Uani 1 1 d . . .
O1 O 0.0264(2) 0.63158(13) 0.64500(11) 0.0247(4) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.5000 0.5000 0.01520(14) Uani 1 2 d S . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.339(3) . ?
C1 C2 1.384(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.396(3) . ?
C5 N1 1.359(3) . ?
C5 C6 1.462(3) . ?
C6 N3 1.310(3) . ?
C6 C7 1.484(3) . ?
C7 C11 1.390(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.379(4) . ?
C9 C10 1.385(4) . ?
C10 N2 1.337(3) . ?
C11 N2 1.338(3) . ?
N1 Cu1 2.038(2) . ?
N2 Cu1 2.428(2) 3_566 ?
N3 O1 1.294(3) . ?
N3 Cu1 2.030(2) . ?
Cu1 N3 2.030(2) 5_566 ?
Cu1 N1 2.038(2) 5_566 ?
Cu1 N2 2.428(2) 3_466 ?
Cu1 N2 2.428(2) 7_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.5(2) . . ?
C1 C2 C3 118.5(2) . . ?
C4 C3 C2 119.5(2) . . ?
C3 C4 C5 119.6(2) . . ?
N1 C5 C4 120.4(2) . . ?
N1 C5 C6 115.5(2) . . ?
C4 C5 C6 124.0(2) . . ?
N3 C6 C5 116.0(2) . . ?
N3 C6 C7 121.7(2) . . ?
C5 C6 C7 122.3(2) . . ?
C11 C7 C8 117.5(2) . . ?
C11 C7 C6 121.0(2) . . ?
C8 C7 C6 121.5(2) . . ?
C9 C8 C7 119.2(2) . . ?
C8 C9 C10 118.8(2) . . ?
N2 C10 C9 123.3(2) . . ?
N2 C11 C7 123.9(2) . . ?
C1 N1 C5 119.5(2) . . ?
C1 N1 Cu1 127.74(16) . . ?
C5 N1 Cu1 112.74(15) . . ?
C10 N2 C11 117.3(2) . . ?
C10 N2 Cu1 120.39(16) . 3_566 ?
C11 N2 Cu1 122.24(16) . 3_566 ?
O1 N3 C6 120.1(2) . . ?
O1 N3 Cu1 124.87(15) . . ?
C6 N3 Cu1 114.41(16) . . ?
N3 Cu1 N3 180.00(8) . 5_566 ?
N3 Cu1 N1 80.37(8) . . ?
N3 Cu1 N1 99.63(8) 5_566 . ?
N3 Cu1 N1 99.63(8) . 5_566 ?
N3 Cu1 N1 80.37(8) 5_566 5_566 ?
N1 Cu1 N1 180.0 . 5_566 ?
N3 Cu1 N2 85.53(8) . 3_466 ?
N3 Cu1 N2 94.47(8) 5_566 3_466 ?
N1 Cu1 N2 86.46(7) . 3_466 ?
N1 Cu1 N2 93.54(7) 5_566 3_466 ?
N3 Cu1 N2 94.47(8) . 7_655 ?
N3 Cu1 N2 85.53(8) 5_566 7_655 ?
N1 Cu1 N2 93.54(7) . 7_655 ?
N1 Cu1 N2 86.46(7) 5_566 7_655 ?
N2 Cu1 N2 180.00(8) 3_466 7_655 ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.48
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.059
_database_code_depnum_ccdc_archive 'CCDC 974174'
#===END
data_Compound3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 Cu2 I2 N7 O2'
_chemical_formula_weight         819.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6390(9)
_cell_length_b                   15.3802(12)
_cell_length_c                   14.9492(11)
_cell_angle_alpha                90.000
_cell_angle_beta                 99.3400(4)
_cell_angle_gamma                90.000
_cell_volume                     2640.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9126
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.47

_exptl_crystal_description       Rhomb
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1572
_exptl_absorpt_coefficient_mu    3.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3442
_exptl_absorpt_correction_T_max  0.6201
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32040
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4891
_reflns_number_gt                4850
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0108P)²+3.7643P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4891
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0161
_refine_ls_wR_factor_ref         0.0384
_refine_ls_wR_factor_gt          0.0383
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1845(2) 0.26168(14) -0.14929(15) 0.0156(4) Uani 1 1 d . . .
H1 H 0.1852 0.3010 -0.1965 0.019 Uiso 1 1 calc R . .
C2 C 0.1413(2) 0.28871(14) -0.07296(15) 0.0172(5) Uani 1 1 d . . .
H2 H 0.1113 0.3445 -0.0699 0.021 Uiso 1 1 calc R . .
C3 C 0.1433(2) 0.23134(15) -0.00108(15) 0.0180(5) Uani 1 1 d . . .
H3 H 0.1128 0.2474 0.0503 0.022 Uiso 1 1 calc R . .
C4 C 0.19167(19) 0.14947(14) -0.00748(14) 0.0149(4) Uani 1 1 d . . .
H4 H 0.1967 0.1107 0.0407 0.018 Uiso 1 1 calc R . .
C5 C 0.23233(18) 0.12594(13) -0.08605(14) 0.0122(4) Uani 1 1 d . . .
C6 C 0.28755(18) 0.04167(14) -0.09779(14) 0.0122(4) Uani 1 1 d . . .
C7 C 0.30225(19) -0.02412(13) -0.02365(14) 0.0126(4) Uani 1 1 d . . .
C8 C 0.2349(2) -0.09922(14) -0.02995(14) 0.0154(4) Uani 1 1 d . . .
H8 H 0.1851 -0.1126 -0.0833 0.019 Uiso 1 1 calc R . .
C9 C 0.24318(19) -0.15380(14) 0.04445(15) 0.0152(4) Uani 1 1 d . . .
H9 H 0.1965 -0.2032 0.0401 0.018 Uiso 1 1 calc R . .
C10 C 0.38332(19) -0.06816(14) 0.12665(15) 0.0155(4) Uani 1 1 d . . .
H10 H 0.4362 -0.0582 0.1794 0.019 Uiso 1 1 calc R . .
C11 C 0.37919(19) -0.00905(14) 0.05638(14) 0.0148(4) Uani 1 1 d . . .
H11 H 0.4269 0.0398 0.0625 0.018 Uiso 1 1 calc R . .
C12 C 0.07231(19) 0.23678(14) 0.62545(15) 0.0154(4) Uani 1 1 d . . .
H12 H 0.0661 0.2643 0.6799 0.018 Uiso 1 1 calc R . .
C13 C -0.0013(2) 0.26301(14) 0.54718(15) 0.0168(5) Uani 1 1 d . . .
H13 H -0.0566 0.3061 0.5496 0.020 Uiso 1 1 calc R . .
C14 C 0.0095(2) 0.22386(15) 0.46585(15) 0.0175(5) Uani 1 1 d . . .
H14 H -0.0375 0.2412 0.4125 0.021 Uiso 1 1 calc R . .
C15 C 0.09126(19) 0.15824(14) 0.46455(15) 0.0152(4) Uani 1 1 d . . .
H15 H 0.1004 0.1314 0.4104 0.018 Uiso 1 1 calc R . .
C16 C 0.15915(18) 0.13353(14) 0.54583(14) 0.0127(4) Uani 1 1 d . . .
C17 C 0.24230(18) 0.06137(14) 0.55236(14) 0.0130(4) Uani 1 1 d . . .
C18 C 0.25620(19) 0.00430(14) 0.47496(14) 0.0127(4) Uani 1 1 d . . .
C19 C 0.35903(19) 0.00404(14) 0.43968(14) 0.0140(4) Uani 1 1 d . . .
H19 H 0.4181 0.0433 0.4608 0.017 Uiso 1 1 calc R . .
C20 C 0.37292(19) -0.05526(14) 0.37273(14) 0.0147(4) Uani 1 1 d . . .
H20 H 0.4428 -0.0553 0.3502 0.018 Uiso 1 1 calc R . .
C21 C 0.1896(2) -0.10978(15) 0.37081(15) 0.0178(5) Uani 1 1 d . . .
H21 H 0.1306 -0.1478 0.3465 0.021 Uiso 1 1 calc R . .
C22 C 0.1687(2) -0.05319(15) 0.43836(15) 0.0184(5) Uani 1 1 d . . .
H22 H 0.0974 -0.0536 0.4589 0.022 Uiso 1 1 calc R . .
C23 C 0.0661(3) 0.0066(2) 0.1699(2) 0.0508(9) Uani 1 1 d . . .
H23A H 0.1301 0.0443 0.1924 0.076 Uiso 1 1 calc R . .
H23B H 0.0260 0.0288 0.1132 0.076 Uiso 1 1 calc R . .
H23C H 0.0949 -0.0507 0.1609 0.076 Uiso 1 1 calc R . .
C24 C -0.0111(3) 0.00300(18) 0.2328(2) 0.0329(6) Uani 1 1 d . . .
N1 N 0.22549(16) 0.18128(11) -0.15804(12) 0.0124(4) Uani 1 1 d . . .
N2 N 0.31553(16) -0.13881(11) 0.12295(12) 0.0133(4) Uani 1 1 d . . .
N3 N 0.31993(16) 0.03087(11) -0.17570(12) 0.0124(4) Uani 1 1 d . . .
N4 N 0.15122(16) 0.17394(11) 0.62571(12) 0.0125(4) Uani 1 1 d . . .
N5 N 0.29058(16) -0.11271(11) 0.33863(12) 0.0132(4) Uani 1 1 d . . .
N6 N 0.29947(16) 0.04801(11) 0.63288(12) 0.0130(4) Uani 1 1 d . . .
N7 N -0.0710(2) -0.0032(2) 0.2838(2) 0.0540(8) Uani 1 1 d . . .
O1 O 0.37357(14) -0.04362(10) -0.19169(10) 0.0153(3) Uani 1 1 d . . .
H1A H 0.381(2) -0.0334(17) -0.2642(17) 0.018 Uiso 1 1 d . . .
O2 O 0.37489(13) -0.01853(9) 0.64701(10) 0.0151(3) Uani 1 1 d . . .
Cu1 Cu 0.26954(2) 0.124749(16) -0.268979(16) 0.01205(6) Uani 1 1 d . . .
Cu2 Cu 0.31739(2) -0.204811(17) 0.242383(17) 0.01481(6) Uani 1 1 d . . .
I1 I 0.547438(12) -0.241628(9) 0.293874(9) 0.01387(4) Uani 1 1 d . . .
I2 I 0.168371(13) -0.327256(9) 0.240032(10) 0.01999(4) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.339(3) . ?
C1 C2 1.384(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.364(3) . ?
C5 C6 1.470(3) . ?
C6 N3 1.292(3) . ?
C6 C7 1.490(3) . ?
C7 C8 1.390(3) . ?
C7 C11 1.392(3) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9300 . ?
C9 N2 1.348(3) . ?
C9 H9 0.9300 . ?
C10 N2 1.339(3) . ?
C10 C11 1.384(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N4 1.333(3) . ?
C12 C13 1.392(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9300 . ?
C16 N4 1.363(3) . ?
C16 C17 1.465(3) . ?
C17 N6 1.293(3) . ?
C17 C18 1.482(3) . ?
C18 C19 1.384(3) . ?
C18 C22 1.392(3) . ?
C19 C20 1.383(3) . ?
C19 H19 0.9300 . ?
C20 N5 1.341(3) . ?
C20 H20 0.9300 . ?
C21 N5 1.341(3) . ?
C21 C22 1.385(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.404(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N7 1.119(4) . ?
N1 Cu1 2.0117(18) . ?
N2 Cu2 2.0508(19) . ?
N3 O1 1.345(2) . ?
N3 Cu1 2.0264(18) . ?
N4 Cu1 2.0589(18) 1_556 ?
N5 Cu2 2.0786(18) . ?
N6 O2 1.342(2) . ?
N6 Cu1 1.9580(18) 1_556 ?
O1 H1A 1.11(3) . ?
Cu1 N6 1.9580(18) 1_554 ?
Cu1 N4 2.0589(18) 1_554 ?
Cu1 I1 2.8577(9) 3_655 ?
Cu2 I2 2.5566(8) . ?
Cu2 I1 2.7220(11) . ?
I1 Cu1 2.8577(9) 3_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.7(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.0(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 118.6(2) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 121.48(19) . . ?
N1 C5 C6 115.23(18) . . ?
C4 C5 C6 123.28(19) . . ?
N3 C6 C5 114.75(18) . . ?
N3 C6 C7 124.63(19) . . ?
C5 C6 C7 120.62(18) . . ?
C8 C7 C11 118.22(19) . . ?
C8 C7 C6 121.26(19) . . ?
C11 C7 C6 120.40(19) . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
N2 C9 C8 123.2(2) . . ?
N2 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
N2 C10 C11 123.7(2) . . ?
N2 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C10 C11 C7 118.7(2) . . ?
C10 C11 H11 120.6 . . ?
C7 C11 H11 120.6 . . ?
N4 C12 C13 122.8(2) . . ?
N4 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C14 C13 C12 118.8(2) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.3(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 118.6(2) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
N4 C16 C15 122.1(2) . . ?
N4 C16 C17 115.19(18) . . ?
C15 C16 C17 122.71(19) . . ?
N6 C17 C16 114.60(19) . . ?
N6 C17 C18 121.83(19) . . ?
C16 C17 C18 123.49(18) . . ?
C19 C18 C22 118.1(2) . . ?
C19 C18 C17 120.70(19) . . ?
C22 C18 C17 121.1(2) . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N5 C20 C19 123.3(2) . . ?
N5 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
N5 C21 C22 123.5(2) . . ?
N5 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C18 118.8(2) . . ?
C21 C22 H22 120.6 . . ?
C18 C22 H22 120.6 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 C23 177.2(3) . . ?
C1 N1 C5 118.35(19) . . ?
C1 N1 Cu1 128.48(15) . . ?
C5 N1 Cu1 113.00(14) . . ?
C10 N2 C9 117.06(18) . . ?
C10 N2 Cu2 116.32(14) . . ?
C9 N2 Cu2 126.13(15) . . ?
C6 N3 O1 118.82(17) . . ?
C6 N3 Cu1 115.75(14) . . ?
O1 N3 Cu1 125.12(13) . . ?
C12 N4 C16 118.25(18) . . ?
C12 N4 Cu1 130.04(15) . 1_556 ?
C16 N4 Cu1 111.71(14) . 1_556 ?
C21 N5 C20 117.06(19) . . ?
C21 N5 Cu2 120.70(15) . . ?
C20 N5 Cu2 122.22(15) . . ?
C17 N6 O2 119.44(17) . . ?
C17 N6 Cu1 118.31(15) . 1_556 ?
O2 N6 Cu1 122.23(13) . 1_556 ?
N3 O1 H1A 99.5(13) . . ?
N6 Cu1 N1 168.16(7) 1_554 . ?
N6 Cu1 N3 91.10(8) 1_554 . ?
N1 Cu1 N3 79.91(7) . . ?
N6 Cu1 N4 80.05(7) 1_554 1_554 ?
N1 Cu1 N4 104.05(8) . 1_554 ?
N3 Cu1 N4 150.49(7) . 1_554 ?
N6 Cu1 I1 93.09(6) 1_554 3_655 ?
N1 Cu1 I1 97.54(5) . 3_655 ?
N3 Cu1 I1 113.56(6) . 3_655 ?
N4 Cu1 I1 95.11(6) 1_554 3_655 ?
N2 Cu2 N5 106.49(7) . . ?
N2 Cu2 I2 116.23(5) . . ?
N5 Cu2 I2 109.47(5) . . ?
N2 Cu2 I1 102.66(5) . . ?
N5 Cu2 I1 101.42(5) . . ?
I2 Cu2 I1 118.98(2) . . ?
Cu2 I1 Cu1 123.51(2) . 3_655 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 974175'
#===END
data_Compound4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H9 Cu I N3 O'
_chemical_formula_weight         389.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6202(6)
_cell_length_b                   9.0250(6)
_cell_length_c                   9.2570(7)
_cell_angle_alpha                69.480(4)
_cell_angle_beta                 69.496(4)
_cell_angle_gamma                84.874(4)
_cell_volume                     631.29(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7012
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      48.87

_exptl_crystal_description       Rhomb
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_absorpt_coefficient_mu    4.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4148
_exptl_absorpt_correction_T_max  0.5634
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10220
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         25.49
_reflns_number_total             2340
_reflns_number_gt                2334
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0312P)²+0.6149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2340
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0154
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0472
_refine_ls_goodness_of_fit_ref   1.397
_refine_ls_restrained_S_all      1.397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3428(4) 0.3385(4) 0.4902(4) 0.0191(6) Uani 1 1 d . . .
H1 H 0.2412 0.3697 0.4775 0.023 Uiso 1 1 calc R . .
C2 C 0.3545(4) 0.2960(4) 0.6448(4) 0.0200(6) Uani 1 1 d . . .
H2 H 0.2618 0.2973 0.7342 0.024 Uiso 1 1 calc R . .
C3 C 0.5051(4) 0.2517(4) 0.6651(4) 0.0177(6) Uani 1 1 d . . .
H3 H 0.5149 0.2213 0.7684 0.021 Uiso 1 1 calc R . .
C4 C 0.6424(4) 0.2532(3) 0.5282(4) 0.0146(6) Uani 1 1 d . . .
C5 C 0.6197(4) 0.2958(3) 0.3772(4) 0.0154(6) Uani 1 1 d . . .
H5 H 0.7106 0.2961 0.2857 0.018 Uiso 1 1 calc R . .
C6 C 0.8086(4) 0.2112(3) 0.5425(3) 0.0141(6) Uani 1 1 d . . .
C7 C 0.1754(4) -0.0586(3) 0.3327(3) 0.0140(6) Uani 1 1 d . . .
C8 C 0.0523(4) -0.0370(4) 0.2618(4) 0.0178(6) Uani 1 1 d . . .
H8 H -0.0217 -0.1198 0.2898 0.021 Uiso 1 1 calc R . .
C9 C 0.0422(4) 0.1093(4) 0.1494(4) 0.0199(6) Uani 1 1 d . . .
H9 H -0.0385 0.1262 0.1006 0.024 Uiso 1 1 calc R . .
C10 C 0.1540(4) 0.2303(4) 0.1104(4) 0.0166(6) Uani 1 1 d . . .
H10 H 0.1460 0.3284 0.0352 0.020 Uiso 1 1 calc R . .
C11 C 0.2818(4) 0.0694(3) 0.2848(4) 0.0151(6) Uani 1 1 d . . .
H11 H 0.3645 0.0555 0.3308 0.018 Uiso 1 1 calc R . .
N1 N 0.4726(3) 0.3365(3) 0.3574(3) 0.0157(5) Uani 1 1 d . . .
N2 N 0.2732(3) 0.2119(3) 0.1767(3) 0.0158(5) Uani 1 1 d . . .
Cu1 Cu 0.43431(4) 0.38864(4) 0.13751(4) 0.01464(11) Uani 1 1 d . . .
I1 I 0.27989(2) 0.654863(19) 0.07169(2) 0.01397(9) Uani 1 1 d . . .
O1 O 0.9207(3) 0.4369(3) 0.3443(3) 0.0248(5) Uani 1 1 d . . .
H1A H 1.027(6) 0.477(5) 0.285(5) 0.030 Uiso 1 1 d . . .
N3 N 0.9446(4) 0.2945(3) 0.4564(3) 0.0216(6) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.346(4) . ?
C1 C2 1.384(5) . ?
C2 C3 1.381(5) . ?
C3 C4 1.395(4) . ?
C4 C5 1.393(4) . ?
C4 C6 1.489(4) . ?
C5 N1 1.345(4) . ?
C6 N3 1.288(4) . ?
C6 C7 1.487(4) 2_656 ?
C7 C11 1.385(4) . ?
C7 C8 1.399(4) . ?
C7 C6 1.487(4) 2_656 ?
C8 C9 1.383(5) . ?
C9 C10 1.385(5) . ?
C10 N2 1.341(4) . ?
C11 N2 1.339(4) . ?
N1 Cu1 2.060(3) . ?
N2 Cu1 2.060(3) . ?
Cu1 Cu1 2.5698(12) 2_665 ?
Cu1 I1 2.6241(12) . ?
Cu1 I1 2.6442(11) 2_665 ?
I1 Cu1 2.6442(11) 2_665 ?
O1 N3 1.392(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.7(3) . . ?
C3 C2 C1 119.3(3) . . ?
C2 C3 C4 119.0(3) . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C6 120.8(3) . . ?
C3 C4 C6 121.1(3) . . ?
N1 C5 C4 123.2(3) . . ?
N3 C6 C7 114.9(3) . 2_656 ?
N3 C6 C4 126.5(3) . . ?
C7 C6 C4 118.6(3) 2_656 . ?
C11 C7 C8 117.5(3) . . ?
C11 C7 C6 120.4(3) . 2_656 ?
C8 C7 C6 122.1(3) . 2_656 ?
C9 C8 C7 119.0(3) . . ?
C8 C9 C10 119.2(3) . . ?
N2 C10 C9 122.8(3) . . ?
N2 C11 C7 124.2(3) . . ?
C5 N1 C1 117.8(3) . . ?
C5 N1 Cu1 123.6(2) . . ?
C1 N1 Cu1 118.6(2) . . ?
C11 N2 C10 117.4(3) . . ?
C11 N2 Cu1 117.2(2) . . ?
C10 N2 Cu1 125.3(2) . . ?
N2 Cu1 N1 105.10(10) . . ?
N2 Cu1 Cu1 125.21(8) . 2_665 ?
N1 Cu1 Cu1 129.60(8) . 2_665 ?
N2 Cu1 I1 106.55(8) . . ?
N1 Cu1 I1 110.44(7) . . ?
Cu1 Cu1 I1 61.20(3) 2_665 . ?
N2 Cu1 I1 106.12(8) . 2_665 ?
N1 Cu1 I1 105.84(8) . 2_665 ?
Cu1 Cu1 I1 60.42(3) 2_665 2_665 ?
I1 Cu1 I1 121.61(2) . 2_665 ?
Cu1 I1 Cu1 58.39(2) . 2_665 ?
C6 N3 O1 112.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.159
_database_code_depnum_ccdc_archive 'CCDC 974176'
#===END

data_Compound5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H66 Cu8 I8 N15 O7'
_chemical_formula_weight         2668.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.6943(3)
_cell_length_b                   32.7813(7)
_cell_length_c                   24.8035(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 97.313(2)
_cell_angle_gamma                90.0
_cell_volume                     10237.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    15496
_cell_measurement_theta_min      2.8495
_cell_measurement_theta_max      29.2882

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5044
_exptl_absorpt_coefficient_mu    4.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3449
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28217
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         25.50
_reflns_number_total             9510
_reflns_number_gt                8199
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0491P)²+38.0633P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9510
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7510(7) 0.1438(2) 0.5529(3) 0.058(2) Uani 1 1 d . . .
H1 H 0.7758 0.1173 0.5589 0.070 Uiso 1 1 calc R . .
C2 C 0.8143(6) 0.1749(2) 0.5779(3) 0.0564(19) Uani 1 1 d . . .
H2 H 0.8785 0.1692 0.5990 0.068 Uiso 1 1 calc R . .
C3 C 0.7775(6) 0.21529(18) 0.5699(3) 0.0451(16) Uani 1 1 d . . .
C4 C 0.6806(6) 0.21980(18) 0.5390(2) 0.0445(16) Uani 1 1 d . . .
H4 H 0.6510 0.2456 0.5334 0.053 Uiso 1 1 calc R . .
C5 C 0.6262(6) 0.18575(17) 0.5158(3) 0.0482(17) Uani 1 1 d . . .
H5 H 0.5614 0.1901 0.4945 0.058 Uiso 1 1 calc R . .
C6 C 0.8370(6) 0.2509(2) 0.5950(2) 0.0467(17) Uani 1 1 d . . .
C7 C 0.7771(5) 0.28201(18) 0.6230(2) 0.0374(14) Uani 1 1 d . . .
C8 C 0.8081(5) 0.3226(2) 0.6269(3) 0.0460(16) Uani 1 1 d . . .
H8 H 0.8680 0.3312 0.6121 0.055 Uiso 1 1 calc R . .
C9 C 0.7488(5) 0.35035(19) 0.6532(3) 0.0415(14) Uani 1 1 d . . .
H9 H 0.7694 0.3776 0.6549 0.050 Uiso 1 1 calc R . .
C10 C 0.6363(5) 0.29972(16) 0.6737(2) 0.0336(12) Uani 1 1 d . . .
H10 H 0.5781 0.2915 0.6904 0.040 Uiso 1 1 calc R . .
C11 C 0.6909(5) 0.27029(17) 0.6475(2) 0.0353(13) Uani 1 1 d . . .
H11 H 0.6693 0.2432 0.6467 0.042 Uiso 1 1 calc R . .
C12 C 0.6589(4) 0.44420(17) 0.9047(2) 0.0326(12) Uani 1 1 d . . .
H12 H 0.6180 0.4211 0.9087 0.039 Uiso 1 1 calc R . .
C13 C 0.7128(4) 0.46112(16) 0.9505(2) 0.0273(11) Uani 1 1 d . . .
H13 H 0.7085 0.4496 0.9845 0.033 Uiso 1 1 calc R . .
C14 C 0.7744(4) 0.49576(15) 0.9458(2) 0.0241(10) Uani 1 1 d . . .
C15 C 0.7772(5) 0.51107(16) 0.8936(2) 0.0330(12) Uani 1 1 d . . .
H15 H 0.8172 0.5342 0.8884 0.040 Uiso 1 1 calc R . .
C16 C 0.7205(5) 0.49197(16) 0.8500(2) 0.0331(12) Uani 1 1 d . . .
H16 H 0.7235 0.5026 0.8154 0.040 Uiso 1 1 calc R . .
C17 C 0.8298(4) 0.51684(16) 0.9947(2) 0.0264(11) Uani 1 1 d . . .
C18 C 0.8708(4) 0.49211(16) 1.0429(2) 0.0262(11) Uani 1 1 d . . .
C19 C 0.9216(4) 0.45529(18) 1.0369(2) 0.0325(12) Uani 1 1 d . . .
H19 H 0.9328 0.4465 1.0024 0.039 Uiso 1 1 calc R . .
C20 C 0.9556(4) 0.43182(18) 1.0816(2) 0.0317(12) Uani 1 1 d . . .
H20 H 0.9909 0.4075 1.0764 0.038 Uiso 1 1 calc R . .
C21 C 0.8911(5) 0.47781(17) 1.1384(2) 0.0371(13) Uani 1 1 d . . .
H21 H 0.8787 0.4855 1.1731 0.045 Uiso 1 1 calc R . .
C22 C 0.8577(5) 0.50356(17) 1.0957(2) 0.0358(13) Uani 1 1 d . . .
H22 H 0.8267 0.5285 1.1021 0.043 Uiso 1 1 calc R . .
C23 C 0.6999(4) 0.31423(16) 1.2765(2) 0.0259(11) Uani 1 1 d . . .
H23 H 0.7068 0.3382 1.2968 0.031 Uiso 1 1 calc R . .
C24 C 0.6123(4) 0.29043(15) 1.2793(2) 0.0264(11) Uani 1 1 d . . .
H24 H 0.5616 0.2982 1.3013 0.032 Uiso 1 1 calc R . .
C25 C 0.5991(4) 0.25460(15) 1.2494(2) 0.0252(11) Uani 1 1 d . . .
C26 C 0.6801(4) 0.24387(16) 1.2189(2) 0.0314(12) Uani 1 1 d . . .
H26 H 0.6764 0.2196 1.1994 0.038 Uiso 1 1 calc R . .
C27 C 0.7648(4) 0.26947(16) 1.2180(2) 0.0302(12) Uani 1 1 d . . .
H27 H 0.8173 0.2621 1.1969 0.036 Uiso 1 1 calc R . .
C28 C 0.5000 0.2305(2) 1.2500 0.0262(15) Uani 1 2 d S . .
C31 C 0.4804(14) 0.3497(5) 0.9620(5) 0.153(6) Uani 1 1 d . . .
H31A H 0.5535 0.3507 0.9559 0.229 Uiso 1 1 calc R . .
H31B H 0.4394 0.3362 0.9320 0.229 Uiso 1 1 calc R . .
H31C H 0.4744 0.3349 0.9949 0.229 Uiso 1 1 calc R . .
C32 C 0.4387(10) 0.3931(5) 0.9671(5) 0.118(5) Uani 1 1 d . . .
H32A H 0.4432 0.4085 0.9341 0.141 Uiso 1 1 calc R . .
H32B H 0.3654 0.3928 0.9744 0.141 Uiso 1 1 calc R . .
C33 C 0.4647(11) 0.4478(5) 1.0225(8) 0.154(7) Uani 1 1 d . . .
H33A H 0.3901 0.4455 1.0269 0.185 Uiso 1 1 calc R . .
H33B H 0.4721 0.4668 0.9933 0.185 Uiso 1 1 calc R . .
C34 C 0.5300(13) 0.4621(5) 1.0758(6) 0.153(6) Uani 1 1 d . . .
H34A H 0.4833 0.4668 1.1027 0.230 Uiso 1 1 calc R . .
H34B H 0.5665 0.4869 1.0694 0.230 Uiso 1 1 calc R . .
H34C H 0.5809 0.4414 1.0885 0.230 Uiso 1 1 calc R . .
N1 N 0.6602(6) 0.14798(17) 0.5219(2) 0.0556(16) Uani 1 1 d . . .
N2 N 0.6637(4) 0.33915(14) 0.67611(18) 0.0315(10) Uani 1 1 d . . .
N3 N 0.9376(6) 0.2595(2) 0.5943(3) 0.075(2) Uani 1 1 d . . .
N4 N 0.6612(3) 0.45876(12) 0.85466(17) 0.0254(9) Uani 1 1 d . . .
N5 N 0.9405(3) 0.44223(14) 1.13243(17) 0.0287(10) Uani 1 1 d . . .
N6 N 0.8360(4) 0.55630(14) 0.9892(2) 0.0433(13) Uani 1 1 d . . .
N7 N 0.7767(3) 0.30474(13) 1.24591(17) 0.0250(9) Uani 1 1 d . . .
N8 N 0.5000 0.1920(2) 1.2500 0.055(2) Uani 1 2 d S . .
O1 O 0.9849(5) 0.23015(19) 0.5656(3) 0.0878(19) Uani 1 1 d . . .
H1A H 1.0480 0.2356 0.5658 0.132 Uiso 1 1 calc R . .
O2 O 0.8878(4) 0.57693(13) 1.03219(18) 0.0495(11) Uani 1 1 d . . .
H2A H 0.8876 0.6014 1.0252 0.074 Uiso 1 1 calc R . .
O3 O 0.5741(6) 0.1703(2) 1.2497(4) 0.041(2) Uani 0.50 1 d P . .
H3 H 0.5544 0.1465 1.2494 0.061 Uiso 1 1 calc R . .
O4 O 0.5060(7) 0.4100(3) 1.0115(4) 0.123(3) Uani 1 1 d . . .
Cu1 Cu 0.57520(5) 0.377483(19) 0.71531(3) 0.03017(16) Uani 1 1 d . . .
Cu2 Cu 0.57575(5) 0.431083(19) 0.79137(2) 0.02823(15) Uani 1 1 d . . .
Cu3 Cu 0.98218(5) 0.40425(2) 1.19639(2) 0.02928(15) Uani 1 1 d . . .
Cu4 Cu 0.89875(5) 0.34390(2) 1.24504(3) 0.02861(15) Uani 1 1 d . . .
I1 I 0.62453(3) 0.351776(10) 0.818847(14) 0.02980(10) Uani 1 1 d . . .
I2 I 0.63033(3) 0.453821(10) 0.696532(13) 0.02803(10) Uani 1 1 d . . .
I3 I 0.98603(3) 0.327801(11) 1.155782(14) 0.02930(10) Uani 1 1 d . . .
I4 I 0.82216(3) 0.419772(10) 1.256952(13) 0.02704(9) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.309(10) . ?
C1 C2 1.393(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.411(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(10) . ?
C3 C6 1.482(10) . ?
C4 C5 1.397(9) . ?
C4 H4 0.9300 . ?
C5 N1 1.313(8) . ?
C5 H5 0.9300 . ?
C6 N3 1.310(10) . ?
C6 C7 1.496(8) . ?
C7 C11 1.372(8) . ?
C7 C8 1.388(9) . ?
C8 C9 1.394(8) . ?
C8 H8 0.9300 . ?
C9 N2 1.335(8) . ?
C9 H9 0.9300 . ?
C10 N2 1.338(7) . ?
C10 C11 1.397(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N4 1.335(7) . ?
C12 C13 1.367(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(7) . ?
C14 C17 1.491(7) . ?
C15 C16 1.373(7) . ?
C15 H15 0.9300 . ?
C16 N4 1.337(7) . ?
C16 H16 0.9300 . ?
C17 N6 1.304(7) . ?
C17 C18 1.484(7) . ?
C18 C19 1.386(8) . ?
C18 C22 1.391(7) . ?
C19 C20 1.373(7) . ?
C19 H19 0.9300 . ?
C20 N5 1.344(7) . ?
C20 H20 0.9300 . ?
C21 N5 1.341(7) . ?
C21 C22 1.378(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N7 1.346(6) . ?
C23 C24 1.367(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(7) . ?
C25 C28 1.487(6) . ?
C26 C27 1.367(8) . ?
C26 H26 0.9300 . ?
C27 N7 1.346(7) . ?
C27 H27 0.9300 . ?
C28 N8 1.261(10) . ?
C28 C25 1.487(6) 2_657 ?
C31 C32 1.529(19) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O4 1.418(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 O4 1.384(15) . ?
C33 C34 1.54(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N2 Cu1 2.016(4) . ?
N3 O1 1.379(8) . ?
N4 Cu2 2.008(4) . ?
N5 Cu3 2.033(4) . ?
N6 O2 1.359(6) . ?
N7 Cu4 2.014(4) . ?
N8 O3 1.181(8) 2_657 ?
N8 O3 1.181(8) . ?
O1 H1A 0.8200 . ?
O2 H2A 0.8200 . ?
O3 H3 0.8200 . ?
Cu1 Cu2 2.5773(9) . ?
Cu1 Cu2 2.5896(11) 2_656 ?
Cu1 I2 2.6555(8) . ?
Cu1 I1 2.6994(9) . ?
Cu1 I1 2.7036(12) 2_656 ?
Cu1 Cu1 2.7280(14) 2_656 ?
Cu2 Cu1 2.5896(11) 2_656 ?
Cu2 Cu2 2.6278(13) 2_656 ?
Cu2 I2 2.6426(8) . ?
Cu2 I1 2.7385(8) . ?
Cu2 I2 2.7729(12) 2_656 ?
Cu3 Cu4 2.6107(10) . ?
Cu3 Cu3 2.6401(13) 2_757 ?
Cu3 I4 2.6525(11) 2_757 ?
Cu3 I3 2.7035(8) . ?
Cu3 I4 2.7236(10) . ?
Cu3 Cu4 2.7837(10) 2_757 ?
Cu4 Cu4 2.5509(16) 2_757 ?
Cu4 I3 2.6517(8) . ?
Cu4 I4 2.7003(8) . ?
Cu4 I3 2.7483(9) 2_757 ?
Cu4 Cu3 2.7838(10) 2_757 ?
I1 Cu1 2.7036(12) 2_656 ?
I2 Cu2 2.7729(12) 2_656 ?
I3 Cu4 2.7483(9) 2_757 ?
I4 Cu3 2.6525(11) 2_757 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 127.0(7) . . ?
N1 C1 H1 116.5 . . ?
C2 C1 H1 116.5 . . ?
C1 C2 C3 117.5(7) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C4 C3 C2 115.9(7) . . ?
C4 C3 C6 121.5(5) . . ?
C2 C3 C6 122.5(7) . . ?
C3 C4 C5 120.3(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 124.6(7) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
N3 C6 C3 127.6(6) . . ?
N3 C6 C7 114.4(6) . . ?
C3 C6 C7 118.0(6) . . ?
C11 C7 C8 118.2(5) . . ?
C11 C7 C6 119.7(6) . . ?
C8 C7 C6 122.1(6) . . ?
C7 C8 C9 119.6(6) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
N2 C9 C8 122.3(6) . . ?
N2 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
N2 C10 C11 123.1(5) . . ?
N2 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C7 C11 C10 119.0(5) . . ?
C7 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
N4 C12 C13 124.1(5) . . ?
N4 C12 H12 118.0 . . ?
C13 C12 H12 118.0 . . ?
C12 C13 C14 119.2(5) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 117.0(5) . . ?
C15 C14 C17 121.5(4) . . ?
C13 C14 C17 121.4(4) . . ?
C16 C15 C14 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N4 C16 C15 123.1(5) . . ?
N4 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
N6 C17 C18 127.3(5) . . ?
N6 C17 C14 113.8(5) . . ?
C18 C17 C14 118.9(4) . . ?
C19 C18 C22 116.7(5) . . ?
C19 C18 C17 120.6(5) . . ?
C22 C18 C17 122.7(5) . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
N5 C20 C19 123.2(5) . . ?
N5 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
N5 C21 C22 123.4(5) . . ?
N5 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C18 119.7(5) . . ?
C21 C22 H22 120.1 . . ?
C18 C22 H22 120.1 . . ?
N7 C23 C24 123.3(5) . . ?
N7 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 117.1(5) . . ?
C24 C25 C28 119.3(4) . . ?
C26 C25 C28 123.6(5) . . ?
C27 C26 C25 119.3(5) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N7 C27 C26 123.8(5) . . ?
N7 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
N8 C28 C25 122.1(3) . . ?
N8 C28 C25 122.1(3) . 2_657 ?
C25 C28 C25 115.8(6) . 2_657 ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O4 C32 C31 104.4(12) . . ?
O4 C32 H32A 110.9 . . ?
C31 C32 H32A 110.9 . . ?
O4 C32 H32B 110.9 . . ?
C31 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
O4 C33 C34 105.4(12) . . ?
O4 C33 H33A 110.7 . . ?
C34 C33 H33A 110.7 . . ?
O4 C33 H33B 110.7 . . ?
C34 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C1 N1 C5 114.7(7) . . ?
C9 N2 C10 117.9(5) . . ?
C9 N2 Cu1 124.4(4) . . ?
C10 N2 Cu1 117.7(4) . . ?
C6 N3 O1 110.2(7) . . ?
C12 N4 C16 116.9(4) . . ?
C12 N4 Cu2 119.5(3) . . ?
C16 N4 Cu2 123.6(4) . . ?
C21 N5 C20 116.7(5) . . ?
C21 N5 Cu3 121.7(4) . . ?
C20 N5 Cu3 121.5(4) . . ?
C17 N6 O2 116.2(5) . . ?
C27 N7 C23 116.5(4) . . ?
C27 N7 Cu4 125.3(3) . . ?
C23 N7 Cu4 118.2(3) . . ?
O3 N8 O3 105.7(9) 2_657 . ?
O3 N8 C28 127.1(5) 2_657 . ?
O3 N8 C28 127.1(5) . . ?
N3 O1 H1A 109.5 . . ?
N6 O2 H2A 109.5 . . ?
N8 O3 H3 109.5 . . ?
C33 O4 C32 107.3(12) . . ?
N2 Cu1 Cu2 145.92(13) . . ?
N2 Cu1 Cu2 147.69(13) . 2_656 ?
Cu2 Cu1 Cu2 61.14(3) . 2_656 ?
N2 Cu1 I2 109.11(14) . . ?
Cu2 Cu1 I2 60.64(2) . . ?
Cu2 Cu1 I2 63.82(3) 2_656 . ?
N2 Cu1 I1 100.85(13) . . ?
Cu2 Cu1 I1 62.48(2) . . ?
Cu2 Cu1 I1 110.66(3) 2_656 . ?
I2 Cu1 I1 115.26(3) . . ?
N2 Cu1 I1 102.26(13) . 2_656 ?
Cu2 Cu1 I1 110.91(3) . 2_656 ?
Cu2 Cu1 I1 62.27(3) 2_656 2_656 ?
I2 Cu1 I1 119.75(3) . 2_656 ?
I1 Cu1 I1 107.19(3) . 2_656 ?
N2 Cu1 Cu1 141.43(14) . 2_656 ?
Cu2 Cu1 Cu1 58.35(3) . 2_656 ?
Cu2 Cu1 Cu1 57.91(3) 2_656 2_656 ?
I2 Cu1 Cu1 109.381(17) . 2_656 ?
I1 Cu1 Cu1 59.75(3) . 2_656 ?
I1 Cu1 Cu1 59.60(3) 2_656 2_656 ?
N4 Cu2 Cu1 146.22(13) . . ?
N4 Cu2 Cu1 132.73(12) . 2_656 ?
Cu1 Cu2 Cu1 63.74(3) . 2_656 ?
N4 Cu2 Cu2 151.59(12) . 2_656 ?
Cu1 Cu2 Cu2 59.66(3) . 2_656 ?
Cu1 Cu2 Cu2 59.20(3) 2_656 2_656 ?
N4 Cu2 I2 113.05(12) . . ?
Cu1 Cu2 I2 61.14(2) . . ?
Cu1 Cu2 I2 114.21(3) 2_656 . ?
Cu2 Cu2 I2 63.49(3) 2_656 . ?
N4 Cu2 I1 98.73(12) . . ?
Cu1 Cu2 I1 60.95(2) . . ?
Cu1 Cu2 I1 60.91(3) 2_656 . ?
Cu2 Cu2 I1 108.311(16) 2_656 . ?
I2 Cu2 I1 114.37(3) . . ?
N4 Cu2 I2 102.56(13) . 2_656 ?
Cu1 Cu2 I2 110.35(3) . 2_656 ?
Cu1 Cu2 I2 59.25(3) 2_656 2_656 ?
Cu2 Cu2 I2 58.52(3) 2_656 2_656 ?
I2 Cu2 I2 112.23(3) . 2_656 ?
I1 Cu2 I2 114.51(2) . 2_656 ?
N5 Cu3 Cu4 138.08(12) . . ?
N5 Cu3 Cu3 141.28(13) . 2_757 ?
Cu4 Cu3 Cu3 64.03(2) . 2_757 ?
N5 Cu3 I4 111.05(12) . 2_757 ?
Cu4 Cu3 I4 110.86(3) . 2_757 ?
Cu3 Cu3 I4 61.94(3) 2_757 2_757 ?
N5 Cu3 I3 106.99(13) . . ?
Cu4 Cu3 I3 59.83(2) . . ?
Cu3 Cu3 I3 111.491(16) 2_757 . ?
I4 Cu3 I3 106.26(3) 2_757 . ?
N5 Cu3 I4 100.23(12) . . ?
Cu4 Cu3 I4 60.78(2) . . ?
Cu3 Cu3 I4 59.25(3) 2_757 . ?
I4 Cu3 I4 116.50(3) 2_757 . ?
I3 Cu3 I4 115.39(3) . . ?
N5 Cu3 Cu4 155.86(13) . 2_757 ?
Cu4 Cu3 Cu4 56.33(3) . 2_757 ?
Cu3 Cu3 Cu4 57.47(2) 2_757 2_757 ?
I4 Cu3 Cu4 59.51(2) 2_757 2_757 ?
I3 Cu3 Cu4 60.09(2) . 2_757 ?
I4 Cu3 Cu4 103.80(3) . 2_757 ?
N7 Cu4 Cu4 139.99(12) . 2_757 ?
N7 Cu4 Cu3 147.75(12) . . ?
Cu4 Cu4 Cu3 65.26(3) 2_757 . ?
N7 Cu4 I3 106.60(12) . . ?
Cu4 Cu4 I3 63.74(3) 2_757 . ?
Cu3 Cu4 I3 61.82(2) . . ?
N7 Cu4 I4 107.33(12) . . ?
Cu4 Cu4 I4 111.216(18) 2_757 . ?
Cu3 Cu4 I4 61.68(3) . . ?
I3 Cu4 I4 117.98(3) . . ?
N7 Cu4 I3 100.98(12) . 2_757 ?
Cu4 Cu4 I3 59.92(3) 2_757 2_757 ?
Cu3 Cu4 I3 110.99(3) . 2_757 ?
I3 Cu4 I3 118.54(3) . 2_757 ?
I4 Cu4 I3 103.71(3) . 2_757 ?
N7 Cu4 Cu3 144.55(12) . 2_757 ?
Cu4 Cu4 Cu3 58.41(2) 2_757 2_757 ?
Cu3 Cu4 Cu3 58.50(3) . 2_757 ?
I3 Cu4 Cu3 108.68(3) . 2_757 ?
I4 Cu4 Cu3 57.83(3) . 2_757 ?
I3 Cu4 Cu3 58.51(2) 2_757 2_757 ?
Cu1 I1 Cu1 60.65(2) . 2_656 ?
Cu1 I1 Cu2 56.58(2) . . ?
Cu1 I1 Cu2 56.82(2) 2_656 . ?
Cu2 I2 Cu1 58.21(2) . . ?
Cu2 I2 Cu2 58.00(2) . 2_656 ?
Cu1 I2 Cu2 56.94(2) . 2_656 ?
Cu4 I3 Cu3 58.34(2) . . ?
Cu4 I3 Cu4 56.34(3) . 2_757 ?
Cu3 I3 Cu4 61.40(2) . 2_757 ?
Cu3 I4 Cu4 62.66(2) 2_757 . ?
Cu3 I4 Cu3 58.81(3) 2_757 . ?
Cu4 I4 Cu3 57.54(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.750
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.137


_platon_squeeze_details          
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 0.250 0.756 1459 214 ' '
2 0.000 0.256 0.250 7 1 ' '
3 -0.006 0.750 0.256 1459 214 ' '
4 0.000 0.744 0.750 7 1 ' '
5 0.500 0.244 0.750 7 1 ' '
6 0.500 0.756 0.250 7 1 ' '
#===END

_database_code_depnum_ccdc_archive 'CCDC 974177'
